We introduce a many-body fixed-charge potential optimized for tetrahedral silica. The potential is used to investigate the crystal structures and energetics of six tetrahedrally coordinated silica polymorphs (α - and β -quartz, α - and β -cristobalite, β -tridymite, and coesite). The structural parameters of the different phases are found to be well-reproduced. Most importantly, the ground state of the silica polymorphs is reproduced correctly. The results are compared with previous electronic structure calculations and with the results of other empirical potentials.
|Original language||English (US)|
|Journal||Physical Review B - Condensed Matter and Materials Physics|
|State||Published - Jun 19 2007|
All Science Journal Classification (ASJC) codes
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics